mirror of
https://github.com/LCPQ/quantum_package
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293 lines
11 KiB
Plaintext
293 lines
11 KiB
Plaintext
Sc GEN 12 2
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8
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9.00000000 1 18.44478556
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-28.08765281 2 1.72227091
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6.39250114 2 38.78217945
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135.57316128 3 4.25767220
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30.42990876 3 30.59237471
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732.69856731 4 3.04901650
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-839.18407578 4 3.26586693
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306.02608763 4 19.55311974
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8
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-0.66275990 2 28.84167604
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15.34001225 2 2.35022973
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-2135.70086146 3 2.36887926
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-272.32226474 3 1.53860208
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2408.02312621 3 2.24659807
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101.49528202 4 3.20659052
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2308.19070504 4 1.65816906
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-2392.74854053 4 1.70062176
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8
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253.56902450 2 1.38158346
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-244.79525414 2 7.79906720
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613.28437434 3 3.46268859
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-167.40250936 3 1.44953060
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-445.88186498 3 4.19986338
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-558.92885001 4 2.84253773
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-139.52186395 4 8.10103826
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-860.39715397 4 5.29686620
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Ti GEN 12 2
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8
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10.00000000 1 22.29649672
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-72305.15340277 2 6.07562013
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72279.39956641 2 7.08549167
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-5.38004642 3 1.85317121
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228.34501358 3 11.48488557
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72347.84359974 4 6.58565089
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-36.31015055 4 10.79509368
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524.90430538 4 4.36759114
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8
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-1486.27686725 2 1.90199524
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1504.05739312 2 3.17280244
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-346.63236251 3 7.28185273
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297.60206194 3 1.60782556
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49.03030057 3 31.70876802
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1363.17044217 4 2.57136209
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173.13661454 4 15.10326471
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408.87838151 4 10.51280239
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8
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770.58828172 2 4.79017059
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-760.06500844 2 16.39428027
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4131.47101858 3 2.73641831
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-2.86068712 3 1.26533109
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-4128.61033146 3 2.75566672
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-4681.55429918 4 13.54811035
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-216.64417046 4 3.18165696
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-3871.27097394 4 7.38011991
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V GEN 12 2
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8
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11.00000000 1 7.61152016
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-2254.24090893 2 3.39807975
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2224.02899636 2 6.97361870
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-110446453.80565737 3 4.55862146
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110446537.53237911 3 4.55862102
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3279.23908558 4 3.96488312
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110445429.80748074 4 5.79893896
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-110440859.60674113 4 5.79892709
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8
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793493.20383269 2 1.90936932
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-793472.27490442 2 1.96341714
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-208.86387558 3 5.49944355
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258.48298732 3 4.42141770
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-49.61911175 3 2.27427679
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-42873.55595686 4 1.93670396
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-750668.26686351 4 13.81929388
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750696.33209725 4 13.81951796
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8
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563.75098077 2 2.73920868
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-551.25384718 2 8.34159772
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565.60881231 3 6.86565518
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-552.54712531 3 7.02672916
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-13.06168700 3 1.72160118
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766.15325384 4 5.21722741
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-1341.96583800 4 3.64504781
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-2478.29367021 4 6.45896159
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Cr GEN 12 2
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8
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12.00000000 1 37.30558989
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-31.65683900 2 2.72495980
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-3.82112970 2 82.35078893
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-1340.05228092 3 5.03605834
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1787.71935961 3 8.49223479
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1670.38275859 4 5.05934149
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-297.67363866 4 11.22316422
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-1773.64577915 4 12.78798168
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8
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1321.32584937 2 2.01494487
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-1297.16280545 2 9.11769637
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172456.79432585 3 2.74640213
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-172130.54143941 3 2.73601029
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-326.25288644 3 8.22966405
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3318.19479259 4 8.93660753
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-4964.77333719 4 4.18996691
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-7518.15931266 4 8.08712175
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8
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426.08303476 2 2.13852920
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-410.95463497 2 6.95873057
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-26339.61341213 3 10.51865586
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27348.01671881 3 10.59655900
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-1008.40330668 3 12.57249470
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-1190.97633771 4 3.81958382
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-242.50982893 4 2.30397730
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-515.04540222 4 8.50147041
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Mn GEN 12 2
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8
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13.00000000 1 5.18371402
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-578541.89058487 2 5.06065032
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578503.38848415 2 6.70792867
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-51913.84692424 3 6.17952209
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51981.23520653 3 6.17539491
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363344.02202434 4 6.42176078
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267112.71548476 4 5.85884127
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322304.52239107 4 5.30004030
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8
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1419.16815158 2 2.36735511
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-1393.80593768 2 10.44777616
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90835.30824196 3 3.38832573
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-87236.54130341 3 3.33976449
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-3598.76693855 3 4.59371397
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-6244.54083570 4 4.53305698
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1227.60592152 4 6.80451212
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-6185.56255228 4 8.40561309
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8
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4024.75281098 2 2.94114594
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-4009.68099577 2 7.86104996
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6036.24229971 3 5.47734943
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597.55987937 3 7.26632213
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-6633.80217908 3 5.64966653
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-8536.73955532 4 4.35053539
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-2120.81538582 4 3.10976563
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-9025.36229250 4 6.88076377
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Fe GEN 12 2
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8
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14.00000000 1 5.12237041
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-40.17016318 2 2.51511645
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-1.31093574 2 68.88205922
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233.53970769 3 8.04518971
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-161.82652195 3 11.87602774
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-1791.82033120 4 5.09693593
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1599.45078669 4 4.72210640
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1.03695301 4 1.70594204
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8
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26.70612465 2 1.98046097
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0.57578912 2 129.99498266
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3039.39666376 3 2.39996246
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-3165.32503397 3 2.43500497
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125.92837021 3 5.42607639
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-291.65810402 4 8.00515516
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391.88052787 4 5.38996549
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27.51771082 4 21.57361672
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8
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624.99065580 2 2.73200743
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-610.14663705 2 8.14205971
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1017.89543597 3 6.81776145
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-40.92293045 3 25.88593190
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-976.97250552 3 5.88766735
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-1433.26030940 4 3.94271278
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-167.70300401 4 2.68547503
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-1659.40792313 4 8.24853344
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Co GEN 12 2
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8
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15.00000000 1 7.54679164
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144513.79744165 2 3.67362404
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-144558.25171900 2 4.84501436
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107.53071842 3 2.40342575
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5.67115611 3 26.17864786
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-58433.23776581 4 3.80837544
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-86187.09039425 4 4.51680318
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-24877.11683436 4 4.40937071
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8
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95.23258759 2 2.24610518
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-66.50913381 2 5.03497074
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5039.10184384 3 3.22714612
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106438.82887427 3 4.39051698
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-111477.93071810 3 4.34028955
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-3416.23892647 4 3.35420522
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-108155.92422115 4 5.08283495
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111451.19401338 4 5.04411598
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8
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595.60664332 2 4.48956443
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-581.05689813 2 7.69628175
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-1377.49199281 3 3.90883087
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825.53641688 3 4.85597858
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551.95557593 3 2.42496884
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-403.44284159 4 2.48937518
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360.79216631 4 7.08237042
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-1755.31252545 4 7.01264199
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Ni GEN 12 2
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8
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16.00000000 1 7.69817381
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1050.11428773 2 7.53303210
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-1144.28791364 2 25.60798551
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13641.04856576 3 13.90272560
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-13517.87778478 3 14.02243059
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-99.93959073 4 5.40919366
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-14590.22326277 4 19.39187326
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-6702.20081903 4 10.04177364
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8
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-137324.04248861 2 3.00959957
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137399.59146577 2 2.97820277
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137895.50489379 3 3.20429852
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-1036.38091066 3 8.22563766
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-136859.12398313 3 3.17346613
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1370.72380067 4 18.22958633
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-904.80564965 4 6.63637638
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-4552.45338879 4 4.01705177
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8
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-315.28909178 2 15.14825706
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371.76324185 2 5.57172908
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471.27416207 3 2.88437623
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165.43855728 3 3.75784965
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-636.71271936 3 3.41699124
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-172.18113847 4 5.67830819
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-148.24251004 4 2.70288433
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-2384.29249546 4 8.91177457
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Cu GEN 12 2
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8
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17.00000000 1 14.72121260
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0.43564135 2 173.23217215
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-51.26559465 2 2.58024469
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3.82433122 3 80.09883693
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246.43628291 3 9.08368916
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6456.72306266 4 4.49885474
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-6459.98303523 4 4.56436500
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-53.55070822 4 20.14135032
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8
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-7.61322720 2 104.42478595
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38.51618543 2 3.64199543
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-12.00344193 3 52.46064977
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288.99573247 3 4.33410703
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-276.99229053 3 8.38373584
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876.14551285 4 3.01347300
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-1144.52462196 4 3.25680498
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-386.35474053 4 59.52152812
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8
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142.97388030 2 48.08520852
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-128.80933064 2 49.90034500
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-186.15554307 3 11.18440029
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180.45159943 3 5.04653753
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5.70394364 3 85.01391269
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101.90155258 4 3.06268644
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-238.17133323 4 3.55821337
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583.56858981 4 22.24622222
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Zn GEN 12 2
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8
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18.00000000 1 16.25309578
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-62.06001046 2 3.04359000
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8.22443626 2 52.31604625
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284.31836352 3 4.12635237
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8.23736049 3 129.68855961
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11442.99692797 4 7.94323624
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-11664.25528103 4 7.74821809
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462.64311342 4 34.44853266
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8
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140.30017448 2 3.16683649
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-108.24959569 2 14.80839343
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88.79372352 3 43.94225321
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949.52154936 3 3.34122685
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-1038.31527288 3 8.34153430
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780.81282740 4 18.34782011
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-1958.42831296 4 4.00418064
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18.92059615 4 597.07325481
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8
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664.93623774 2 5.16678579
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-651.12455824 2 11.88724380
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930.96426186 3 7.96788974
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-913.07841414 3 5.27302550
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-17.88584772 3 127.63757255
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3275.61040524 4 37.54266998
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-3957.43240479 4 9.90068894
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-3622.67126499 4 37.33250038
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